(E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid

C26H28F2O4 — CID 10297135

IUPAC(E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIInChI=1S/C26H28F2O4/c1-14(2)18-10-20(15(3)4)26(31-13-23(27)28)21(11-18)19-8-6-7-17-12-22(32-25(17)19)16(5)9-24(29)30/h6-12,14-15,23H,13H2,1-5H3,(H,29,30)/b16-9+
InChIKeyBRUVNPAWSIQMDY-CXUHLZMHSA-N
MW442.50 g/mol
LogP7.48
Rot. Bonds8

About (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid

(E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 10297135) has the molecular formula C26H28F2O4 and a molecular weight of 442.50 g/mol. Its IUPAC name is (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID10297135
Molecular FormulaC26H28F2O4
Molecular Weight442.50 g/mol
Exact Mass442.20
IUPAC Name(E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIInChI=1S/C26H28F2O4/c1-14(2)18-10-20(15(3)4)26(31-13-23(27)28)21(11-18)19-8-6-7-17-12-22(32-25(17)19)16(5)9-24(29)30/h6-12,14-15,23H,13H2,1-5H3,(H,29,30)/b16-9+
InChIKeyBRUVNPAWSIQMDY-CXUHLZMHSA-N
XLogP7.48
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (CID 10297135) is (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1.
What is the InChIKey of (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is BRUVNPAWSIQMDY-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H28F2O4/c1-14(2)18-10-20(15(3)4)26(31-13-23(27)28)21(11-18)19-8-6-7-17-12-22(32-25(17)19)16(5)9-24(29)30/h6-12,14-15,23H,13H2,1-5H3,(H,29,30)/b16-9+.
What are the key properties of (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
(E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 442.50 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 10297135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).